메뉴 건너뛰기




Volumn 1004, Issue , 2013, Pages 5-11

Computational probing of all-boron Li2nB2nH2n+2 polyenes

Author keywords

Adaptive natural density partitioning (AdNDP); Chemical bonding; Electronic transmutation; Lithium decorated boron hydrogen compounds; Polyacetylene analogues

Indexed keywords


EID: 84871818934     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.10.018     Document Type: Article
Times cited : (18)

References (48)
  • 2
    • 0034600895 scopus 로고    scopus 로고
    • Infinite, linear, unbranched borynide chains in LiBx-Isoelectronic to polyyne and polycumulene
    • Wörle M., Nesper R. Infinite, linear, unbranched borynide chains in LiBx-Isoelectronic to polyyne and polycumulene. Angew. Chem. Int. Ed. 2000, 39:2349-2353.
    • (2000) Angew. Chem. Int. Ed. , vol.39 , pp. 2349-2353
    • Wörle, M.1    Nesper, R.2
  • 3
    • 84855908490 scopus 로고    scopus 로고
    • Electronic transmutation: boron acquiring an extra electron becomes 'carbon'
    • Olson J.K., Boldyrev A.I. Electronic transmutation: boron acquiring an extra electron becomes 'carbon'. Chem. Phys. Lett. 2012, 523:83-86.
    • (2012) Chem. Phys. Lett. , vol.523 , pp. 83-86
    • Olson, J.K.1    Boldyrev, A.I.2
  • 4
    • 0042233979 scopus 로고    scopus 로고
    • Flattening the B6H62- octahedron. Ab initio prediction of a new family of planar all-boron aromatic molecules
    • Alexandrova A.N., Birch K.A., Boldyrev A.I. Flattening the B6H62- octahedron. Ab initio prediction of a new family of planar all-boron aromatic molecules. J. Am. Chem. Soc. 2003, 125:10786-10787.
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 10786-10787
    • Alexandrova, A.N.1    Birch, K.A.2    Boldyrev, A.I.3
  • 6
    • 80053200208 scopus 로고    scopus 로고
    • 6: a neutral boron hydride analogue of naphthalene
    • 6: a neutral boron hydride analogue of naphthalene. J. Clust. Sci. 2011, 22:513-523.
    • (2011) J. Clust. Sci. , vol.22 , pp. 513-523
    • Chen, Q.1    Li, S.-D.2
  • 7
    • 84867703982 scopus 로고    scopus 로고
    • doi:10.1039/c2cp40902j Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes, Phys. Chem. Chem. Phys, doi:10.1039/c2cp40902j.
    • D.-Z. Li, Q. Chen, Y.-B. Wu, H.-G. Lua, S.-D. Li, Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes, Phys. Chem. Chem. Phys., doi:10.1039/c2cp40902j.
    • Li, D.-Z.1    Chen, Q.2    Wu, Y.-B.3    Lua, H.-G.4    Li, S.-D.5
  • 9
    • 0000529086 scopus 로고    scopus 로고
    • The curiously stable B13+ cluster and its neutral and anionic counterparts: the advantages of planarity
    • Fowler J.E., Ugalde J.M. The curiously stable B13+ cluster and its neutral and anionic counterparts: the advantages of planarity. J. Phys. Chem. A 2000, 104:397-403.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 397-403
    • Fowler, J.E.1    Ugalde, J.M.2
  • 10
    • 0344875968 scopus 로고    scopus 로고
    • Hydrocarbon analogues of boron clusters - planarity, aromaticity and antiaromaticity
    • Zhai H.-J., Kiran B., Li J., Wang L.-S. Hydrocarbon analogues of boron clusters - planarity, aromaticity and antiaromaticity. Nat. Mater. 2003, 2:827-833.
    • (2003) Nat. Mater. , vol.2 , pp. 827-833
    • Zhai, H.-J.1    Kiran, B.2    Li, J.3    Wang, L.-S.4
  • 12
    • 44949112438 scopus 로고    scopus 로고
    • A photoelectron spectroscopic and theoretical study of B16- and B162-: an all-boron naphthalene
    • Sergeeva A.P., Zubarev D.Yu., Zhai H.-J., Boldyrev A.I., Wang L.-S. A photoelectron spectroscopic and theoretical study of B16- and B162-: an all-boron naphthalene. J. Am. Chem. Soc. 2008, 130:7244-7246.
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 7244-7246
    • Sergeeva, A.P.1    Zubarev, D.2    Zhai, H.-J.3    Boldyrev, A.I.4    Wang, L.-S.5
  • 15
    • 0000715005 scopus 로고
    • Polymerization of alkynes by ziegler-type catalyst
    • Watson W.H., McMordie W.C., Lands L.G. Polymerization of alkynes by ziegler-type catalyst. J. Polym. Sci. 1961, 55:137-144.
    • (1961) J. Polym. Sci. , vol.55 , pp. 137-144
    • Watson, W.H.1    McMordie, W.C.2    Lands, L.G.3
  • 16
    • 33947480681 scopus 로고
    • Hydridic Reducing Agent-Group VIII Metal Compound. A new catalyst system for the polymerization of acetylenes and related compounds. I
    • Luttinger L.B. Hydridic Reducing Agent-Group VIII Metal Compound. A new catalyst system for the polymerization of acetylenes and related compounds. I. J. Org. Chem. 1962, 27:1591-1596.
    • (1962) J. Org. Chem. , vol.27 , pp. 1591-1596
    • Luttinger, L.B.1
  • 18
    • 0000939049 scopus 로고
    • Infrared spectra of poly(acetylene)
    • Shirakawa H., Ikeda S. Infrared spectra of poly(acetylene). Polymer J. 1971, 2:231-244.
    • (1971) Polymer J. , vol.2 , pp. 231-244
    • Shirakawa, H.1    Ikeda, S.2
  • 21
    • 33845279647 scopus 로고
    • Dilithiodiborane(6) (Li2B2H4). An experimentally viable species with a BB double bond. Planar no-bond-double-bond isomers with pentacoordinate boron?
    • Kaufmann E., Schleyer P.v.R. Dilithiodiborane(6) (Li2B2H4). An experimentally viable species with a BB double bond. Planar no-bond-double-bond isomers with pentacoordinate boron?. Inorg. Chem. 1988, 27:3987-3992.
    • (1988) Inorg. Chem. , vol.27 , pp. 3987-3992
    • Kaufmann, E.1    Schleyer, P.V.R.2
  • 23
    • 84986439201 scopus 로고
    • Optimization of equilibrium geometries and transition structures
    • Schlegel H.B. Optimization of equilibrium geometries and transition structures. J. Comput. Chem. 1982, 3:214-218.
    • (1982) J. Comput. Chem. , vol.3 , pp. 214-218
    • Schlegel, H.B.1
  • 24
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • (78 (1997) 1396-1396)
    • Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868. (78 (1997) 1396-1396).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 25
    • 0000284436 scopus 로고    scopus 로고
    • Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
    • Ernzerhof M., Scuseria G.E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional. J. Chem. Phys. 1999, 110:5029-5036.
    • (1999) J. Chem. Phys. , vol.110 , pp. 5029-5036
    • Ernzerhof, M.1    Scuseria, G.E.2
  • 27
    • 0001802479 scopus 로고
    • On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules
    • číŽek J. On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules. Adv. Chem. Phys. 1969, 14:35-89.
    • (1969) Adv. Chem. Phys. , vol.14 , pp. 35-89
    • Čížek, J.1
  • 28
    • 0000122016 scopus 로고
    • A full coupled-cluster singles and doubles model: the inclusion of disconnected triples
    • Purvis G.D., Bartlett R.J. A full coupled-cluster singles and doubles model: the inclusion of disconnected triples. J. Chem. Phys. 1982, 76:1910-1918.
    • (1982) J. Chem. Phys. , vol.76 , pp. 1910-1918
    • Purvis, G.D.1    Bartlett, R.J.2
  • 30
    • 3843146349 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
    • Woon D.E., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 1993, 98:1358-1371.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358-1371
    • Woon, D.E.1    Dunning, T.H.2
  • 31
    • 4143095330 scopus 로고
    • Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
    • Kendall R.A., Dunning T.H., Harrison R.J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 1992, 96:6796-6806.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning, T.H.2    Harrison, R.J.3
  • 32
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 34
    • 0041536947 scopus 로고    scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
    • Wilson A., Mourik T.v., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon. J. Mol. Struct. (Theochem) 1997, 388:339-349.
    • (1997) J. Mol. Struct. (Theochem) , vol.388 , pp. 339-349
    • Wilson, A.1    Mourik, T.2    Dunning, T.H.3
  • 35
    • 0002347059 scopus 로고    scopus 로고
    • Basis-set extrapolation
    • Truhlar D.G. Basis-set extrapolation. Chem. Phys. Lett. 1998, 294:45-48.
    • (1998) Chem. Phys. Lett. , vol.294 , pp. 45-48
    • Truhlar, D.G.1
  • 36
    • 5044245898 scopus 로고    scopus 로고
    • Infinite basis limits in electronic structure theory
    • Fast P.L., Sanchez M.L., Truhlar D.G. Infinite basis limits in electronic structure theory. J. Chem. Phys. 1999, 111:2921-2926.
    • (1999) J. Chem. Phys. , vol.111 , pp. 2921-2926
    • Fast, P.L.1    Sanchez, M.L.2    Truhlar, D.G.3
  • 37
    • 50849126065 scopus 로고    scopus 로고
    • Developing paradigms of chemical bonding: adaptive natural density partitioning
    • Zubarev D.Yu., Boldyrev A.I. Developing paradigms of chemical bonding: adaptive natural density partitioning. Phys. Chem. Chem. Phys. 2008, 10:5207-5217.
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 5207-5217
    • Zubarev, D.1    Boldyrev, A.I.2
  • 40
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 41
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 42
    • 36849115659 scopus 로고
    • Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules
    • Ditchfield R., Hehre W.J., Pople J.A. Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys. 1971, 54:724-728.
    • (1971) J. Chem. Phys. , vol.54 , pp. 724-728
    • Ditchfield, R.1    Hehre, W.J.2    Pople, J.A.3
  • 44
    • 84871783623 scopus 로고    scopus 로고
    • Molekel 5.4.0.8, Swiss National Supercomputing Centre, Manno, Switzerland
    • U. Varetto, Molekel 5.4.0.8, Swiss National Supercomputing Centre, Manno, Switzerland, 2009.
    • (2009)
    • Varetto, U.1
  • 45
    • 57449111892 scopus 로고    scopus 로고
    • Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density partitioning
    • Zubarev D.Yu., Boldyrev A.I. Revealing intuitively assessable chemical bonding patterns in organic aromatic molecules via adaptive natural density partitioning. J. Org. Chem. 2008, 73:9251-9258.
    • (2008) J. Org. Chem. , vol.73 , pp. 9251-9258
    • Zubarev, D.1    Boldyrev, A.I.2
  • 46
    • 61749087750 scopus 로고    scopus 로고
    • Deciphering chemical bonding in golden cages
    • Zubarev D.Yu., Boldyrev A.I. Deciphering chemical bonding in golden cages. J. Phys. Chem. A 2009, 113:866-868.
    • (2009) J. Phys. Chem. A , vol.113 , pp. 866-868
    • Zubarev, D.1    Boldyrev, A.I.2
  • 47
    • 77950881336 scopus 로고    scopus 로고
    • 9 and Re3Cl92- revealead by the adaptive natural density partitioning analyses
    • 9 and Re3Cl92- revealead by the adaptive natural density partitioning analyses. Comment. Inorg. Chem. 2010, 31:2-12.
    • (2010) Comment. Inorg. Chem. , vol.31 , pp. 2-12
    • Sergeeva, A.P.1    Boldyrev, A.I.2
  • 48
    • 0019438326 scopus 로고
    • Cis-trans isomerism in infinite polyacetylenes: an ab initio study
    • Karpfen A., Höller R. Cis-trans isomerism in infinite polyacetylenes: an ab initio study. Solid State Commun. 1981, 37:179-182.
    • (1981) Solid State Commun. , vol.37 , pp. 179-182
    • Karpfen, A.1    Höller, R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.